N-(3-aminopropyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide

C22H31N3O2S — CID 57390336

IUPACN-(3-aminopropyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide
SMILESNCCCN(CCCCN1CCc2ccccc2C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H31N3O2S/c23-14-8-17-25(28(26,27)22-11-2-1-3-12-22)16-7-6-15-24-18-13-20-9-4-5-10-21(20)19-24/h1-5,9-12H,6-8,13-19,23H2
InChIKeyTZCUVQHTSAIQRA-UHFFFAOYSA-N
MW401.58 g/mol
LogP2.86
Rot. Bonds10

About N-(3-aminopropyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide

N-(3-aminopropyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide (PubChem CID 57390336) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide
PubChem CID57390336
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC NameN-(3-aminopropyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide
SMILESNCCCN(CCCCN1CCc2ccccc2C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H31N3O2S/c23-14-8-17-25(28(26,27)22-11-2-1-3-12-22)16-7-6-15-24-18-13-20-9-4-5-10-21(20)19-24/h1-5,9-12H,6-8,13-19,23H2
InChIKeyTZCUVQHTSAIQRA-UHFFFAOYSA-N
XLogP2.86
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide?
The IUPAC name of N-(3-aminopropyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide (CID 57390336) is N-(3-aminopropyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide is NCCCN(CCCCN1CCc2ccccc2C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-(3-aminopropyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide?
The InChIKey is TZCUVQHTSAIQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c23-14-8-17-25(28(26,27)22-11-2-1-3-12-22)16-7-6-15-24-18-13-20-9-4-5-10-21(20)19-24/h1-5,9-12H,6-8,13-19,23H2.
What are the key properties of N-(3-aminopropyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide?
N-(3-aminopropyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide has a molecular weight of 401.58 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide is sourced from PubChem (CID 57390336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).